N-cyclopentyl-5-methyl-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 361083
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)NC1CCCC1
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)NC1CCCC1
• InChI: InChI=1S/C16H20N4OS/c1-3-8-17-14-12-10(2)13(22-16(12)19-9-18-14)15(21)20-11-6-4-5-7-11/h3,9,11H,1,4-8H2,2H3,(H,20,21)(H,17,18,19)
• InChIKey: CTULTQDVOOLQSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-methyl-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-cyclopentyl-5-methyl-4-(prop-2-en-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(allylamino)-N-cyclopentyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.736377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.165133
• LogD (pH = 7.4): 3.1665685
• Log P: 3.1665869
• 摩尔折射率: 90.8986 cm^3
• 极化性: 33.57167 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.92
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5